Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 72 20 2457 2457 358 Max 73 73 21 2460 2460 362 Sum 2623 2623 733 88515 88515 12939 bravais-lattice index = 14 lattice parameter (alat) = 10.9056 a.u. unit-cell volume = 917.1378 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.905606 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866026 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154700 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ti 12.00 47.86700 Ti( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( -0.4999997 -0.8660255 0.0000000 ) ( -0.8660255 0.4999997 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 4) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.4999997 0.8660255 -0.0000000 ) ( 0.8660255 -0.4999997 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cryst. axis [0,1,0] -C2 -2 180 deg rotation - cryst. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cryst. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449489), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898978), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816496), wk = 0.0320000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0320000 k( 6) = ( 0.0000000 0.2309401 0.4082482), wk = 0.0320000 k( 7) = ( 0.0000000 0.2309401 -0.5715475), wk = 0.0320000 k( 8) = ( 0.0000000 0.2309401 -0.3265985), wk = 0.0320000 k( 9) = ( 0.0000000 0.4618801 -0.1632992), wk = 0.0320000 k( 10) = ( 0.0000000 0.4618801 0.0816497), wk = 0.0320000 k( 11) = ( 0.0000000 0.4618801 0.3265986), wk = 0.0320000 k( 12) = ( 0.0000000 0.4618801 -0.6531971), wk = 0.0320000 k( 13) = ( 0.0000000 0.4618801 -0.4082482), wk = 0.0320000 k( 14) = ( 0.2000000 0.3464102 -0.2449488), wk = 0.0320000 k( 15) = ( 0.2000000 0.3464102 0.0000001), wk = 0.0320000 k( 16) = ( 0.2000000 0.3464102 -0.7348467), wk = 0.0320000 k( 17) = ( 0.2000000 -0.5773501 0.0816496), wk = 0.0320000 k( 18) = ( 0.2000000 -0.5773501 0.5715475), wk = 0.0320000 k( 19) = ( 0.2000000 -0.5773501 -0.4082482), wk = 0.0320000 k( 20) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0160000 k( 21) = ( 0.2000000 0.1154701 -0.1632992), wk = 0.0160000 k( 22) = ( 0.2000000 0.1154701 -0.4082482), wk = 0.0160000 k( 23) = ( 0.2000000 0.1154701 0.5715475), wk = 0.0160000 k( 24) = ( 0.2000000 0.1154701 0.3265986), wk = 0.0160000 k( 25) = ( 0.4000000 0.2309402 0.1632994), wk = 0.0160000 k( 26) = ( 0.4000000 0.2309402 -0.0816495), wk = 0.0160000 k( 27) = ( 0.4000000 0.2309402 -0.3265985), wk = 0.0160000 k( 28) = ( 0.4000000 0.2309402 0.6531972), wk = 0.0160000 k( 29) = ( 0.4000000 0.2309402 0.4082483), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3464100 0.2449489), wk = 0.0320000 k( 31) = ( 0.2000000 0.3464102 0.2449490), wk = 0.0320000 k( 32) = ( 0.2000000 -0.3464100 0.0000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3464100 0.7348468), wk = 0.0320000 k( 34) = ( 0.2000000 0.3464102 0.7348469), wk = 0.0320000 k( 35) = ( 0.2000000 0.5773502 -0.0816495), wk = 0.0320000 k( 36) = ( -0.6000000 -0.1154702 -0.0816498), wk = 0.0320000 k( 37) = ( 0.2000000 0.5773502 -0.5715474), wk = 0.0320000 k( 38) = ( -0.6000000 -0.1154702 -0.5715476), wk = 0.0320000 k( 39) = ( -0.6000000 -0.1154702 0.4082481), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0320000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0320000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 0.6000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 25) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 27) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4000000 0.8000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4000000 0.6000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 31) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 32) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.2000000 0.6000000), wk = 0.0320000 k( 34) = ( 0.2000000 0.4000000 0.8000000), wk = 0.0320000 k( 35) = ( 0.2000000 0.6000000 0.2000000), wk = 0.0320000 k( 36) = ( -0.6000000 -0.4000000 -0.4000000), wk = 0.0320000 k( 37) = ( 0.2000000 0.6000000 -0.2000000), wk = 0.0320000 k( 38) = ( -0.6000000 -0.4000000 -0.8000000), wk = 0.0320000 k( 39) = ( -0.6000000 -0.4000000 -0.0000000), wk = 0.0160000 Dense grid: 88515 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 628, 76) NL pseudopotentials 0.73 Mb ( 314, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2460) G-vector shells 0.01 Mb ( 1896) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.91 Mb ( 628, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.35 Mb ( 152, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.88321, renormalised to 64.00000 Starting wfc are 64 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 5.8 secs per-process dynamical memory: 63.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 26.1 secs total energy = -482.95522461 Ry Harris-Foulkes estimate = -484.32908396 Ry estimated scf accuracy < 1.74431122 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 4.9 total cpu time spent up to now is 44.4 secs total energy = -479.17418735 Ry Harris-Foulkes estimate = -485.82336422 Ry estimated scf accuracy < 29.23574321 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 2.6 total cpu time spent up to now is 57.9 secs total energy = -483.91888019 Ry Harris-Foulkes estimate = -484.06822147 Ry estimated scf accuracy < 0.65884539 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 1.5 total cpu time spent up to now is 67.8 secs total energy = -483.85690334 Ry Harris-Foulkes estimate = -483.94404812 Ry estimated scf accuracy < 0.35650797 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-04, avg # of iterations = 1.8 total cpu time spent up to now is 77.8 secs total energy = -483.83754557 Ry Harris-Foulkes estimate = -483.87316448 Ry estimated scf accuracy < 0.10587683 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 2.1 total cpu time spent up to now is 88.3 secs total energy = -483.84769012 Ry Harris-Foulkes estimate = -483.84995535 Ry estimated scf accuracy < 0.00605264 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-06, avg # of iterations = 4.6 total cpu time spent up to now is 104.6 secs total energy = -483.85027695 Ry Harris-Foulkes estimate = -483.85032685 Ry estimated scf accuracy < 0.00011041 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 3.1 total cpu time spent up to now is 117.6 secs total energy = -483.85025011 Ry Harris-Foulkes estimate = -483.85030486 Ry estimated scf accuracy < 0.00010424 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.0 total cpu time spent up to now is 128.5 secs total energy = -483.85027544 Ry Harris-Foulkes estimate = -483.85029390 Ry estimated scf accuracy < 0.00005602 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-08, avg # of iterations = 1.3 total cpu time spent up to now is 138.2 secs total energy = -483.85028048 Ry Harris-Foulkes estimate = -483.85028146 Ry estimated scf accuracy < 0.00000281 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 153.0 secs total energy = -483.85028185 Ry Harris-Foulkes estimate = -483.85028188 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 163.6 secs total energy = -483.85028184 Ry Harris-Foulkes estimate = -483.85028187 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 1.0 total cpu time spent up to now is 173.2 secs total energy = -483.85028182 Ry Harris-Foulkes estimate = -483.85028185 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-11, avg # of iterations = 3.4 total cpu time spent up to now is 187.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11017 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5411 -32.5411 -32.5045 -32.5045 -20.7940 -20.7940 -20.4716 -20.4716 -20.4274 -20.4274 -20.4104 -20.4104 -20.3645 -20.3645 -20.3644 -20.3644 -16.9829 -16.9829 -16.6765 -16.6765 -16.5235 -16.5235 -3.8441 -3.8441 -3.5660 -3.5660 -3.5591 -3.5591 -3.0154 -3.0154 -2.9946 -2.9946 -2.7153 -2.7153 -2.4574 -2.4574 -2.4506 -2.4506 -2.3183 -2.3183 -1.3950 -1.3950 -1.2566 -1.2566 -1.2393 -1.2393 -1.0582 -1.0582 -0.9234 -0.9234 -0.9149 -0.9149 -0.7007 -0.7007 -0.6820 -0.6820 -0.4768 -0.4768 3.4709 3.4709 3.7157 3.7157 3.7304 3.7304 5.9796 5.9796 5.9885 5.9885 6.9294 6.9294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 11104 PWs) bands (ev): -56.5164 -56.5164 -35.9657 -35.9657 -33.1755 -33.1755 -32.5411 -32.5411 -32.5045 -32.5045 -20.8431 -20.8431 -20.5943 -20.5943 -20.4933 -20.4933 -20.3752 -20.3752 -20.2909 -20.2909 -20.2035 -20.2035 -16.9963 -16.9963 -16.6875 -16.6875 -16.5444 -16.5444 -3.6945 -3.6945 -3.5048 -3.5048 -3.4753 -3.4753 -2.9586 -2.9586 -2.8935 -2.8935 -2.6279 -2.6279 -2.5410 -2.5410 -2.5118 -2.5118 -2.2899 -2.2899 -1.5480 -1.5480 -1.4458 -1.4458 -1.2694 -1.2694 -1.1916 -1.1916 -1.0019 -1.0019 -0.9203 -0.9203 -0.7177 -0.7177 -0.6831 -0.6831 -0.5412 -0.5412 3.5144 3.5144 3.7512 3.7512 3.7874 3.7874 6.0319 6.0319 6.0714 6.0714 7.2898 7.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 11081 PWs) bands (ev): -56.5164 -56.5164 -35.9657 -35.9657 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.9069 -20.9069 -20.6864 -20.6864 -20.5481 -20.5481 -20.3096 -20.3096 -20.2298 -20.2298 -20.0670 -20.0670 -17.0190 -17.0190 -16.7055 -16.7055 -16.5781 -16.5781 -3.4007 -3.4007 -3.3446 -3.3446 -3.2865 -3.2865 -2.8649 -2.8649 -2.7915 -2.7915 -2.6877 -2.6877 -2.5988 -2.5988 -2.3528 -2.3528 -2.2494 -2.2494 -1.9272 -1.9272 -1.8979 -1.8979 -1.4397 -1.4397 -1.2340 -1.2340 -1.0530 -1.0530 -0.8543 -0.8543 -0.8186 -0.8186 -0.7206 -0.7206 -0.6818 -0.6818 3.5793 3.5793 3.7996 3.7996 3.8854 3.8854 6.1130 6.1130 6.2146 6.2146 8.2203 8.2203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 11104 PWs) bands (ev): -56.5164 -56.5164 -35.9657 -35.9657 -33.1755 -33.1755 -32.5411 -32.5411 -32.5045 -32.5045 -20.8431 -20.8431 -20.5943 -20.5943 -20.4933 -20.4933 -20.3752 -20.3752 -20.2909 -20.2909 -20.2035 -20.2035 -16.9963 -16.9963 -16.6875 -16.6875 -16.5444 -16.5444 -3.6945 -3.6945 -3.5048 -3.5048 -3.4753 -3.4753 -2.9586 -2.9586 -2.8935 -2.8935 -2.6279 -2.6279 -2.5410 -2.5410 -2.5118 -2.5118 -2.2899 -2.2899 -1.5480 -1.5480 -1.4458 -1.4458 -1.2694 -1.2694 -1.1916 -1.1916 -1.0019 -1.0019 -0.9203 -0.9203 -0.7177 -0.7177 -0.6831 -0.6831 -0.5412 -0.5412 3.5144 3.5144 3.7512 3.7512 3.7874 3.7874 6.0319 6.0319 6.0714 6.0714 7.2898 7.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 11082 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5411 -32.5411 -32.5045 -32.5045 -20.8605 -20.8605 -20.5398 -20.5398 -20.4447 -20.4447 -20.4183 -20.4183 -20.3621 -20.3621 -20.1783 -20.1783 -16.9935 -16.9935 -16.6842 -16.6842 -16.5452 -16.5452 -3.7755 -3.7755 -3.5812 -3.5812 -3.3034 -3.3034 -2.9922 -2.9922 -2.8404 -2.8404 -2.7155 -2.7155 -2.5644 -2.5644 -2.4089 -2.4089 -2.2518 -2.2518 -1.5123 -1.5123 -1.4728 -1.4728 -1.2640 -1.2640 -1.2215 -1.2215 -0.9834 -0.9834 -0.9546 -0.9546 -0.7560 -0.7560 -0.7070 -0.7070 -0.5439 -0.5439 3.5132 3.5132 3.7472 3.7472 3.8066 3.8066 5.9781 5.9781 6.0941 6.0941 7.4057 7.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 11082 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5411 -32.5411 -32.5045 -32.5045 -20.8718 -20.8718 -20.6221 -20.6221 -20.5086 -20.5086 -20.3654 -20.3654 -20.2829 -20.2829 -20.1322 -20.1322 -17.0005 -17.0005 -16.6889 -16.6889 -16.5633 -16.5633 -3.6565 -3.6565 -3.5256 -3.5256 -3.3508 -3.3508 -2.9192 -2.9192 -2.6965 -2.6965 -2.6482 -2.6482 -2.4643 -2.4643 -2.3449 -2.3449 -2.1512 -2.1512 -1.8715 -1.8715 -1.5022 -1.5022 -1.4098 -1.4098 -1.3497 -1.3497 -1.0495 -1.0495 -0.9424 -0.9424 -0.8616 -0.8616 -0.7483 -0.7483 -0.6272 -0.6272 3.5631 3.5631 3.7945 3.7945 3.8691 3.8691 6.0247 6.0247 6.1116 6.1116 8.1075 8.1075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 11078 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.8621 -20.8621 -20.6979 -20.6979 -20.5115 -20.5115 -20.3341 -20.3341 -20.2773 -20.2773 -20.0834 -20.0834 -17.0089 -17.0089 -16.6953 -16.6953 -16.5726 -16.5726 -3.6196 -3.6196 -3.3840 -3.3840 -3.3305 -3.3305 -2.8093 -2.8093 -2.7209 -2.7209 -2.6383 -2.6383 -2.5291 -2.5291 -2.2436 -2.2436 -2.1071 -2.1071 -1.9042 -1.9042 -1.8566 -1.8566 -1.4096 -1.4096 -1.3615 -1.3615 -1.0995 -1.0995 -0.9169 -0.9169 -0.8338 -0.8338 -0.7537 -0.7537 -0.7336 -0.7336 3.5939 3.5939 3.8331 3.8331 3.8846 3.8846 6.0557 6.0557 6.1445 6.1445 8.7841 8.7841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 11099 PWs) bands (ev): -56.5164 -56.5164 -35.9657 -35.9657 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.8476 -20.8476 -20.6864 -20.6864 -20.4380 -20.4380 -20.4265 -20.4265 -20.2732 -20.2732 -20.1052 -20.1052 -17.0068 -17.0068 -16.6957 -16.6957 -16.5593 -16.5593 -3.7019 -3.7019 -3.3668 -3.3668 -3.3065 -3.3065 -2.9024 -2.9024 -2.7837 -2.7837 -2.7389 -2.7389 -2.5016 -2.5016 -2.3940 -2.3940 -2.1872 -2.1872 -1.9216 -1.9216 -1.5112 -1.5112 -1.4265 -1.4265 -1.2248 -1.2248 -1.0742 -1.0742 -0.8788 -0.8788 -0.7960 -0.7960 -0.7058 -0.7058 -0.6439 -0.6439 3.5611 3.5611 3.7886 3.7886 3.8562 3.8562 6.0331 6.0331 6.1394 6.1394 7.8443 7.8443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 11081 PWs) bands (ev): -56.5164 -56.5164 -35.9657 -35.9657 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.9070 -20.9070 -20.6864 -20.6864 -20.5481 -20.5481 -20.3096 -20.3096 -20.2298 -20.2298 -20.0670 -20.0670 -17.0190 -17.0190 -16.7055 -16.7055 -16.5781 -16.5781 -3.4007 -3.4007 -3.3446 -3.3446 -3.2865 -3.2865 -2.8649 -2.8649 -2.7915 -2.7915 -2.6877 -2.6877 -2.5988 -2.5988 -2.3528 -2.3528 -2.2494 -2.2494 -1.9272 -1.9272 -1.8979 -1.8979 -1.4397 -1.4397 -1.2340 -1.2340 -1.0530 -1.0530 -0.8543 -0.8543 -0.8186 -0.8186 -0.7206 -0.7206 -0.6818 -0.6818 3.5793 3.5793 3.7996 3.7996 3.8854 3.8854 6.1130 6.1130 6.2146 6.2146 8.2203 8.2203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 11082 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5411 -32.5411 -32.5045 -32.5045 -20.8718 -20.8718 -20.6220 -20.6220 -20.5086 -20.5086 -20.3654 -20.3654 -20.2829 -20.2829 -20.1322 -20.1322 -17.0005 -17.0005 -16.6889 -16.6889 -16.5633 -16.5633 -3.6565 -3.6565 -3.5256 -3.5256 -3.3508 -3.3508 -2.9192 -2.9192 -2.6965 -2.6965 -2.6482 -2.6482 -2.4643 -2.4643 -2.3449 -2.3449 -2.1512 -2.1512 -1.8715 -1.8715 -1.5022 -1.5022 -1.4098 -1.4098 -1.3497 -1.3497 -1.0495 -1.0495 -0.9424 -0.9424 -0.8616 -0.8616 -0.7483 -0.7483 -0.6272 -0.6272 3.5631 3.5631 3.7945 3.7945 3.8691 3.8691 6.0247 6.0247 6.1116 6.1116 8.1075 8.1075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 11054 PWs) bands (ev): -56.5164 -56.5164 -35.9655 -35.9655 -33.1756 -33.1756 -32.5411 -32.5411 -32.5047 -32.5047 -20.7832 -20.7832 -20.5855 -20.5855 -20.4383 -20.4383 -20.4219 -20.4219 -20.3586 -20.3586 -20.2352 -20.2352 -16.9789 -16.9789 -16.6679 -16.6679 -16.5497 -16.5497 -3.8188 -3.8188 -3.6130 -3.6130 -3.5942 -3.5942 -3.0127 -3.0127 -2.4981 -2.4981 -2.4418 -2.4418 -2.3154 -2.3154 -2.2006 -2.2006 -2.0067 -2.0067 -1.7750 -1.7750 -1.7543 -1.7543 -1.3158 -1.3158 -1.2568 -1.2568 -1.0650 -1.0650 -1.0571 -1.0571 -0.9274 -0.9274 -0.8477 -0.8477 -0.6057 -0.6057 3.5486 3.5486 3.7824 3.7824 3.9105 3.9105 5.9317 5.9317 5.9689 5.9689 8.4957 8.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 11062 PWs) bands (ev): -56.5164 -56.5164 -35.9655 -35.9655 -33.1756 -33.1756 -32.5411 -32.5411 -32.5047 -32.5047 -20.7708 -20.7708 -20.6547 -20.6547 -20.4298 -20.4298 -20.4075 -20.4075 -20.3653 -20.3653 -20.1844 -20.1844 -16.9842 -16.9842 -16.6715 -16.6715 -16.5556 -16.5556 -3.7914 -3.7914 -3.5969 -3.5969 -3.5408 -3.5408 -2.9261 -2.9261 -2.5507 -2.5507 -2.4121 -2.4121 -2.4072 -2.4072 -2.1575 -2.1575 -1.9716 -1.9716 -1.7718 -1.7718 -1.7212 -1.7212 -1.4487 -1.4487 -1.2774 -1.2774 -1.1708 -1.1708 -1.0197 -1.0197 -0.9341 -0.9341 -0.8484 -0.8484 -0.6445 -0.6445 3.5771 3.5771 3.8145 3.8145 3.9052 3.9052 5.9124 5.9124 6.0293 6.0293 8.9491 8.9491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 11078 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.8621 -20.8621 -20.6979 -20.6979 -20.5115 -20.5115 -20.3341 -20.3341 -20.2773 -20.2773 -20.0834 -20.0834 -17.0089 -17.0089 -16.6953 -16.6953 -16.5726 -16.5726 -3.6196 -3.6196 -3.3840 -3.3840 -3.3305 -3.3305 -2.8093 -2.8093 -2.7209 -2.7209 -2.6383 -2.6383 -2.5291 -2.5291 -2.2436 -2.2436 -2.1071 -2.1071 -1.9042 -1.9042 -1.8566 -1.8566 -1.4096 -1.4096 -1.3615 -1.3615 -1.0995 -1.0995 -0.9169 -0.9169 -0.8338 -0.8338 -0.7537 -0.7537 -0.7336 -0.7336 3.5939 3.5939 3.8331 3.8331 3.8846 3.8846 6.0557 6.0557 6.1445 6.1445 8.7841 8.7841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 11082 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5411 -32.5411 -32.5045 -32.5045 -20.8718 -20.8718 -20.6220 -20.6220 -20.5086 -20.5086 -20.3654 -20.3654 -20.2829 -20.2829 -20.1322 -20.1322 -17.0005 -17.0005 -16.6889 -16.6889 -16.5633 -16.5633 -3.6565 -3.6565 -3.5256 -3.5256 -3.3508 -3.3508 -2.9192 -2.9192 -2.6965 -2.6965 -2.6483 -2.6483 -2.4643 -2.4643 -2.3449 -2.3449 -2.1512 -2.1512 -1.8715 -1.8715 -1.5022 -1.5022 -1.4098 -1.4098 -1.3497 -1.3497 -1.0495 -1.0495 -0.9424 -0.9424 -0.8616 -0.8616 -0.7483 -0.7483 -0.6272 -0.6272 3.5631 3.5631 3.7945 3.7945 3.8691 3.8691 6.0247 6.0247 6.1116 6.1116 8.1075 8.1075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0000 ( 11099 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.9505 -20.9505 -20.5517 -20.5517 -20.4617 -20.4617 -20.4331 -20.4331 -20.2281 -20.2281 -20.1476 -20.1476 -17.0031 -17.0031 -16.6891 -16.6891 -16.5728 -16.5728 -3.7028 -3.7028 -3.3271 -3.3271 -3.2474 -3.2474 -2.8826 -2.8826 -2.8433 -2.8433 -2.7110 -2.7110 -2.6858 -2.6858 -2.5345 -2.5345 -2.2564 -2.2564 -1.5405 -1.5405 -1.4740 -1.4740 -1.3789 -1.3789 -1.2381 -1.2381 -1.0751 -1.0751 -1.0486 -1.0486 -0.7943 -0.7943 -0.7359 -0.7359 -0.5741 -0.5741 3.5356 3.5356 3.7878 3.7878 3.8143 3.8143 6.0174 6.0174 6.2258 6.2258 7.8006 7.8006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 11074 PWs) bands (ev): -56.5164 -56.5164 -35.9655 -35.9655 -33.1756 -33.1756 -32.5411 -32.5411 -32.5046 -32.5046 -20.8980 -20.8980 -20.5282 -20.5282 -20.4871 -20.4871 -20.4301 -20.4301 -20.2917 -20.2917 -20.1570 -20.1570 -16.9917 -16.9917 -16.6765 -16.6765 -16.5701 -16.5701 -3.7468 -3.7468 -3.5851 -3.5851 -3.3125 -3.3125 -2.9037 -2.9037 -2.6566 -2.6566 -2.6306 -2.6306 -2.4191 -2.4191 -2.2735 -2.2735 -2.0731 -2.0731 -1.7751 -1.7751 -1.4799 -1.4799 -1.4012 -1.4012 -1.3375 -1.3375 -1.1213 -1.1213 -1.0717 -1.0717 -0.9981 -0.9981 -0.7596 -0.7596 -0.6604 -0.6604 3.5694 3.5694 3.8071 3.8071 3.8854 3.8854 5.9406 5.9406 6.1396 6.1396 8.6523 8.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 11078 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.8621 -20.8621 -20.6979 -20.6979 -20.5115 -20.5115 -20.3341 -20.3341 -20.2773 -20.2773 -20.0834 -20.0834 -17.0089 -17.0089 -16.6953 -16.6953 -16.5726 -16.5726 -3.6196 -3.6196 -3.3840 -3.3840 -3.3305 -3.3305 -2.8093 -2.8093 -2.7209 -2.7209 -2.6383 -2.6383 -2.5291 -2.5291 -2.2436 -2.2436 -2.1071 -2.1071 -1.9042 -1.9042 -1.8566 -1.8566 -1.4097 -1.4097 -1.3615 -1.3615 -1.0995 -1.0995 -0.9169 -0.9169 -0.8338 -0.8338 -0.7537 -0.7537 -0.7336 -0.7336 3.5939 3.5939 3.8331 3.8331 3.8846 3.8846 6.0557 6.0557 6.1445 6.1445 8.7841 8.7841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 11074 PWs) bands (ev): -56.5164 -56.5164 -35.9655 -35.9655 -33.1756 -33.1756 -32.5411 -32.5411 -32.5046 -32.5046 -20.8980 -20.8980 -20.5282 -20.5282 -20.4871 -20.4871 -20.4301 -20.4301 -20.2917 -20.2917 -20.1570 -20.1570 -16.9917 -16.9917 -16.6765 -16.6765 -16.5701 -16.5701 -3.7468 -3.7468 -3.5851 -3.5851 -3.3125 -3.3125 -2.9037 -2.9037 -2.6566 -2.6566 -2.6306 -2.6306 -2.4191 -2.4191 -2.2735 -2.2735 -2.0731 -2.0731 -1.7751 -1.7751 -1.4799 -1.4799 -1.4012 -1.4012 -1.3375 -1.3375 -1.1213 -1.1213 -1.0717 -1.0717 -0.9981 -0.9981 -0.7596 -0.7596 -0.6604 -0.6604 3.5694 3.5694 3.8071 3.8071 3.8854 3.8854 5.9406 5.9406 6.1396 6.1396 8.6523 8.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 11062 PWs) bands (ev): -56.5164 -56.5164 -35.9655 -35.9655 -33.1756 -33.1756 -32.5411 -32.5411 -32.5047 -32.5047 -20.8424 -20.8424 -20.5296 -20.5296 -20.4971 -20.4971 -20.4252 -20.4252 -20.2894 -20.2894 -20.2273 -20.2273 -16.9824 -16.9824 -16.6684 -16.6684 -16.5616 -16.5616 -3.7882 -3.7882 -3.6023 -3.6023 -3.5228 -3.5228 -2.9603 -2.9603 -2.4834 -2.4834 -2.4525 -2.4525 -2.3985 -2.3985 -2.2363 -2.2363 -2.0060 -2.0060 -1.7875 -1.7875 -1.7048 -1.7048 -1.2989 -1.2989 -1.2526 -1.2526 -1.0961 -1.0961 -1.0845 -1.0845 -1.0432 -1.0432 -0.8313 -0.8313 -0.6344 -0.6344 3.5618 3.5618 3.7941 3.7941 3.9131 3.9131 5.9062 5.9062 6.0608 6.0608 8.8559 8.8559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1155 0.0816 ( 11104 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.9181 -20.9181 -20.5051 -20.5051 -20.4892 -20.4892 -20.3126 -20.3126 -20.2901 -20.2901 -20.2824 -20.2824 -16.9931 -16.9931 -16.6808 -16.6808 -16.5565 -16.5565 -3.6946 -3.6946 -3.4702 -3.4702 -3.4622 -3.4622 -2.9537 -2.9537 -2.9337 -2.9337 -2.6697 -2.6697 -2.5368 -2.5368 -2.5321 -2.5321 -2.4034 -2.4034 -1.3731 -1.3731 -1.2795 -1.2795 -1.2423 -1.2423 -1.2324 -1.2324 -1.0437 -1.0437 -1.0353 -1.0353 -0.7291 -0.7291 -0.7092 -0.7092 -0.5034 -0.5034 3.4925 3.4925 3.7465 3.7465 3.7612 3.7612 6.0739 6.0739 6.0824 6.0824 7.2820 7.2820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1155-0.1633 ( 11082 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5411 -32.5411 -32.5045 -32.5045 -20.8605 -20.8605 -20.5398 -20.5398 -20.4447 -20.4447 -20.4183 -20.4183 -20.3621 -20.3621 -20.1783 -20.1783 -16.9935 -16.9935 -16.6842 -16.6842 -16.5452 -16.5452 -3.7755 -3.7755 -3.5812 -3.5812 -3.3034 -3.3034 -2.9922 -2.9922 -2.8404 -2.8404 -2.7155 -2.7155 -2.5644 -2.5644 -2.4089 -2.4089 -2.2518 -2.2518 -1.5123 -1.5123 -1.4728 -1.4728 -1.2640 -1.2640 -1.2215 -1.2215 -0.9834 -0.9834 -0.9546 -0.9546 -0.7561 -0.7561 -0.7070 -0.7070 -0.5439 -0.5439 3.5132 3.5132 3.7472 3.7472 3.8066 3.8066 5.9781 5.9781 6.0941 6.0941 7.4057 7.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1155-0.4082 ( 11082 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5411 -32.5411 -32.5045 -32.5045 -20.8295 -20.8295 -20.6853 -20.6853 -20.4939 -20.4939 -20.3530 -20.3530 -20.2913 -20.2913 -20.1310 -20.1310 -17.0009 -17.0009 -16.6901 -16.6901 -16.5609 -16.5609 -3.6724 -3.6724 -3.5090 -3.5090 -3.3664 -3.3664 -2.9459 -2.9459 -2.6841 -2.6841 -2.5860 -2.5860 -2.4353 -2.4353 -2.2946 -2.2946 -2.1123 -2.1123 -1.8935 -1.8935 -1.8505 -1.8505 -1.2756 -1.2756 -1.2445 -1.2445 -1.0633 -1.0633 -0.9047 -0.9047 -0.8727 -0.8727 -0.7784 -0.7784 -0.6321 -0.6321 3.5618 3.5618 3.7848 3.7848 3.8935 3.8935 6.0550 6.0550 6.0656 6.0656 8.1376 8.1376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1155 0.5715 ( 11078 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.9116 -20.9116 -20.6167 -20.6167 -20.5496 -20.5496 -20.3501 -20.3501 -20.2293 -20.2293 -20.1075 -20.1075 -17.0071 -17.0071 -16.6935 -16.6935 -16.5774 -16.5774 -3.6401 -3.6401 -3.3470 -3.3470 -3.3027 -3.3027 -2.8544 -2.8544 -2.7003 -2.7003 -2.6482 -2.6482 -2.5537 -2.5537 -2.3231 -2.3231 -2.1273 -2.1273 -1.8912 -1.8912 -1.7949 -1.7949 -1.4353 -1.4353 -1.2299 -1.2299 -1.0776 -1.0776 -0.9588 -0.9588 -0.9224 -0.9224 -0.7516 -0.7516 -0.6853 -0.6853 3.5796 3.5796 3.8055 3.8055 3.8977 3.8977 6.0136 6.0136 6.2145 6.2145 8.6613 8.6613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1155 0.3266 ( 11099 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.9505 -20.9505 -20.5517 -20.5517 -20.4617 -20.4617 -20.4331 -20.4331 -20.2281 -20.2281 -20.1476 -20.1476 -17.0031 -17.0031 -16.6891 -16.6891 -16.5728 -16.5728 -3.7028 -3.7028 -3.3271 -3.3271 -3.2474 -3.2474 -2.8826 -2.8826 -2.8433 -2.8433 -2.7109 -2.7109 -2.6858 -2.6858 -2.5345 -2.5345 -2.2564 -2.2564 -1.5405 -1.5405 -1.4740 -1.4740 -1.3789 -1.3789 -1.2381 -1.2381 -1.0751 -1.0751 -1.0486 -1.0486 -0.7943 -0.7943 -0.7359 -0.7359 -0.5741 -0.5741 3.5356 3.5356 3.7878 3.7878 3.8143 3.8143 6.0174 6.0174 6.2258 6.2258 7.8006 7.8006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2309 0.1633 ( 11081 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1754 -33.1754 -32.5409 -32.5409 -32.5044 -32.5044 -21.0385 -21.0385 -20.5605 -20.5605 -20.5479 -20.5479 -20.2335 -20.2335 -20.2182 -20.2182 -20.1404 -20.1404 -17.0118 -17.0118 -16.6879 -16.6879 -16.6093 -16.6093 -3.3663 -3.3663 -3.2418 -3.2418 -3.2299 -3.2299 -2.8377 -2.8377 -2.8220 -2.8220 -2.7503 -2.7503 -2.7467 -2.7467 -2.6652 -2.6652 -2.5021 -2.5021 -1.6226 -1.6226 -1.3348 -1.3348 -1.2696 -1.2696 -1.2507 -1.2507 -1.2166 -1.2166 -1.1786 -1.1786 -0.8049 -0.8049 -0.7851 -0.7851 -0.5496 -0.5496 3.5272 3.5272 3.7950 3.7950 3.8098 3.8098 6.2310 6.2310 6.2390 6.2390 8.0619 8.0619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2309-0.0816 ( 11082 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.9561 -20.9561 -20.5307 -20.5307 -20.4986 -20.4986 -20.3398 -20.3398 -20.2863 -20.2863 -20.1671 -20.1671 -16.9968 -16.9968 -16.6803 -16.6803 -16.5787 -16.5787 -3.6405 -3.6405 -3.4969 -3.4969 -3.3430 -3.3430 -2.9393 -2.9393 -2.7263 -2.7263 -2.6723 -2.6723 -2.4730 -2.4730 -2.4584 -2.4584 -2.3093 -2.3093 -1.4893 -1.4893 -1.4699 -1.4699 -1.3838 -1.3838 -1.2571 -1.2571 -1.1645 -1.1645 -1.0794 -1.0794 -0.8601 -0.8601 -0.7624 -0.7624 -0.5796 -0.5796 3.5357 3.5357 3.7806 3.7806 3.8440 3.8440 6.0715 6.0715 6.1326 6.1326 8.0480 8.0480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2309-0.3266 ( 11054 PWs) bands (ev): -56.5164 -56.5164 -35.9655 -35.9655 -33.1756 -33.1756 -32.5411 -32.5411 -32.5047 -32.5047 -20.7832 -20.7832 -20.5855 -20.5855 -20.4383 -20.4383 -20.4219 -20.4219 -20.3586 -20.3586 -20.2352 -20.2352 -16.9789 -16.9789 -16.6679 -16.6679 -16.5497 -16.5497 -3.8188 -3.8188 -3.6130 -3.6130 -3.5942 -3.5942 -3.0127 -3.0127 -2.4981 -2.4981 -2.4418 -2.4418 -2.3154 -2.3154 -2.2006 -2.2006 -2.0067 -2.0067 -1.7750 -1.7750 -1.7543 -1.7543 -1.3158 -1.3158 -1.2568 -1.2568 -1.0650 -1.0650 -1.0571 -1.0571 -0.9274 -0.9274 -0.8477 -0.8477 -0.6057 -0.6057 3.5486 3.5486 3.7824 3.7824 3.9105 3.9105 5.9317 5.9317 5.9689 5.9689 8.4957 8.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2309 0.6532 ( 11062 PWs) bands (ev): -56.5164 -56.5164 -35.9655 -35.9655 -33.1756 -33.1756 -32.5411 -32.5411 -32.5047 -32.5047 -20.8424 -20.8424 -20.5296 -20.5296 -20.4971 -20.4971 -20.4252 -20.4252 -20.2894 -20.2894 -20.2273 -20.2273 -16.9824 -16.9824 -16.6684 -16.6684 -16.5616 -16.5616 -3.7882 -3.7882 -3.6023 -3.6023 -3.5227 -3.5227 -2.9603 -2.9603 -2.4834 -2.4834 -2.4525 -2.4525 -2.3985 -2.3985 -2.2363 -2.2363 -2.0060 -2.0060 -1.7875 -1.7875 -1.7048 -1.7048 -1.2989 -1.2989 -1.2526 -1.2526 -1.0961 -1.0961 -1.0845 -1.0845 -1.0432 -1.0432 -0.8313 -0.8313 -0.6344 -0.6344 3.5618 3.5618 3.7941 3.7941 3.9131 3.9131 5.9062 5.9062 6.0608 6.0608 8.8558 8.8559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2309 0.4082 ( 11078 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.9967 -20.9967 -20.5542 -20.5542 -20.5119 -20.5119 -20.3283 -20.3283 -20.2264 -20.2264 -20.1417 -20.1417 -17.0032 -17.0032 -16.6822 -16.6822 -16.5967 -16.5967 -3.5955 -3.5955 -3.3456 -3.3456 -3.2768 -3.2768 -2.8617 -2.8617 -2.7184 -2.7184 -2.6872 -2.6872 -2.6629 -2.6629 -2.4505 -2.4505 -2.3095 -2.3095 -1.5468 -1.5468 -1.4835 -1.4835 -1.3574 -1.3574 -1.2456 -1.2456 -1.2167 -1.2167 -1.1932 -1.1932 -0.8873 -0.8873 -0.7825 -0.7825 -0.6069 -0.6069 3.5503 3.5503 3.8053 3.8053 3.8483 3.8483 6.0852 6.0852 6.2268 6.2268 8.4269 8.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.2449 ( 11082 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5411 -32.5411 -32.5045 -32.5045 -20.8295 -20.8295 -20.6853 -20.6853 -20.4939 -20.4939 -20.3530 -20.3530 -20.2913 -20.2913 -20.1309 -20.1309 -17.0009 -17.0009 -16.6901 -16.6901 -16.5609 -16.5609 -3.6724 -3.6724 -3.5090 -3.5090 -3.3664 -3.3664 -2.9459 -2.9459 -2.6841 -2.6841 -2.5860 -2.5860 -2.4353 -2.4353 -2.2946 -2.2946 -2.1123 -2.1123 -1.8935 -1.8935 -1.8505 -1.8505 -1.2756 -1.2756 -1.2445 -1.2445 -1.0633 -1.0633 -0.9047 -0.9047 -0.8727 -0.8727 -0.7784 -0.7784 -0.6321 -0.6321 3.5618 3.5618 3.7848 3.7848 3.8935 3.8935 6.0550 6.0550 6.0656 6.0656 8.1376 8.1376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2449 ( 11082 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.9561 -20.9561 -20.5307 -20.5307 -20.4987 -20.4987 -20.3398 -20.3398 -20.2863 -20.2863 -20.1671 -20.1671 -16.9968 -16.9968 -16.6803 -16.6803 -16.5787 -16.5787 -3.6405 -3.6405 -3.4969 -3.4969 -3.3430 -3.3430 -2.9393 -2.9393 -2.7263 -2.7263 -2.6723 -2.6723 -2.4730 -2.4730 -2.4584 -2.4584 -2.3093 -2.3093 -1.4893 -1.4893 -1.4699 -1.4699 -1.3838 -1.3838 -1.2571 -1.2571 -1.1645 -1.1645 -1.0794 -1.0794 -0.8601 -0.8601 -0.7624 -0.7624 -0.5796 -0.5796 3.5357 3.5357 3.7806 3.7806 3.8440 3.8440 6.0715 6.0715 6.1326 6.1326 8.0480 8.0480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.0000 ( 11099 PWs) bands (ev): -56.5164 -56.5164 -35.9657 -35.9657 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.8476 -20.8476 -20.6864 -20.6864 -20.4380 -20.4380 -20.4265 -20.4265 -20.2732 -20.2732 -20.1052 -20.1052 -17.0068 -17.0068 -16.6957 -16.6957 -16.5593 -16.5593 -3.7019 -3.7019 -3.3668 -3.3668 -3.3065 -3.3065 -2.9024 -2.9024 -2.7837 -2.7837 -2.7389 -2.7389 -2.5016 -2.5016 -2.3940 -2.3940 -2.1872 -2.1872 -1.9216 -1.9216 -1.5112 -1.5112 -1.4265 -1.4265 -1.2248 -1.2248 -1.0742 -1.0742 -0.8788 -0.8788 -0.7960 -0.7960 -0.7058 -0.7058 -0.6439 -0.6439 3.5611 3.5611 3.7886 3.7886 3.8562 3.8562 6.0331 6.0331 6.1394 6.1394 7.8443 7.8443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.7348 ( 11074 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1756 -33.1756 -32.5411 -32.5411 -32.5046 -32.5046 -20.8155 -20.8155 -20.6646 -20.6646 -20.4401 -20.4401 -20.4173 -20.4173 -20.3226 -20.3226 -20.1347 -20.1347 -16.9938 -16.9938 -16.6809 -16.6809 -16.5616 -16.5616 -3.7550 -3.7550 -3.5939 -3.5939 -3.3306 -3.3306 -2.8808 -2.8808 -2.6466 -2.6466 -2.5913 -2.5913 -2.3818 -2.3818 -2.1950 -2.1950 -2.0082 -2.0082 -1.8334 -1.8334 -1.7596 -1.7596 -1.4411 -1.4411 -1.2735 -1.2735 -1.1318 -1.1318 -0.9843 -0.9843 -0.9330 -0.9330 -0.7887 -0.7887 -0.6860 -0.6860 3.5842 3.5842 3.8211 3.8211 3.8976 3.8976 5.9405 5.9405 6.0983 6.0983 8.8200 8.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.7348 ( 11074 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1756 -33.1756 -32.5411 -32.5411 -32.5046 -32.5046 -20.8155 -20.8155 -20.6646 -20.6646 -20.4401 -20.4401 -20.4173 -20.4173 -20.3226 -20.3226 -20.1347 -20.1347 -16.9938 -16.9938 -16.6809 -16.6809 -16.5616 -16.5616 -3.7550 -3.7550 -3.5939 -3.5939 -3.3306 -3.3306 -2.8808 -2.8808 -2.6466 -2.6466 -2.5913 -2.5913 -2.3818 -2.3818 -2.1950 -2.1950 -2.0082 -2.0082 -1.8334 -1.8334 -1.7596 -1.7596 -1.4411 -1.4411 -1.2735 -1.2735 -1.1318 -1.1318 -0.9843 -0.9843 -0.9330 -0.9330 -0.7887 -0.7887 -0.6860 -0.6860 3.5842 3.5842 3.8211 3.8211 3.8976 3.8976 5.9405 5.9405 6.0983 6.0983 8.8200 8.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0816 ( 11078 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.9116 -20.9116 -20.6167 -20.6167 -20.5496 -20.5496 -20.3501 -20.3501 -20.2293 -20.2293 -20.1075 -20.1075 -17.0071 -17.0071 -16.6935 -16.6935 -16.5774 -16.5774 -3.6400 -3.6400 -3.3470 -3.3470 -3.3027 -3.3027 -2.8544 -2.8544 -2.7003 -2.7003 -2.6483 -2.6483 -2.5537 -2.5537 -2.3231 -2.3231 -2.1273 -2.1273 -1.8912 -1.8912 -1.7949 -1.7949 -1.4353 -1.4353 -1.2299 -1.2299 -1.0776 -1.0776 -0.9588 -0.9588 -0.9224 -0.9224 -0.7516 -0.7516 -0.6853 -0.6853 3.5796 3.5796 3.8055 3.8055 3.8977 3.8977 6.0136 6.0136 6.2145 6.2145 8.6613 8.6613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6000-0.1155-0.0816 ( 11078 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1755 -33.1755 -32.5410 -32.5410 -32.5045 -32.5045 -20.9967 -20.9967 -20.5542 -20.5542 -20.5119 -20.5119 -20.3283 -20.3283 -20.2264 -20.2264 -20.1417 -20.1417 -17.0032 -17.0032 -16.6822 -16.6822 -16.5967 -16.5967 -3.5955 -3.5955 -3.3456 -3.3456 -3.2768 -3.2768 -2.8617 -2.8617 -2.7184 -2.7184 -2.6872 -2.6872 -2.6629 -2.6629 -2.4505 -2.4505 -2.3095 -2.3095 -1.5468 -1.5468 -1.4835 -1.4835 -1.3574 -1.3574 -1.2456 -1.2456 -1.2167 -1.2167 -1.1932 -1.1932 -0.8873 -0.8873 -0.7825 -0.7825 -0.6069 -0.6069 3.5503 3.5503 3.8053 3.8053 3.8483 3.8483 6.0852 6.0852 6.2268 6.2268 8.4269 8.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.5715 ( 11074 PWs) bands (ev): -56.5164 -56.5164 -35.9656 -35.9656 -33.1756 -33.1756 -32.5411 -32.5411 -32.5046 -32.5046 -20.8155 -20.8155 -20.6646 -20.6646 -20.4401 -20.4401 -20.4173 -20.4173 -20.3226 -20.3226 -20.1347 -20.1347 -16.9938 -16.9938 -16.6809 -16.6809 -16.5616 -16.5616 -3.7550 -3.7550 -3.5939 -3.5939 -3.3306 -3.3306 -2.8808 -2.8808 -2.6466 -2.6466 -2.5913 -2.5913 -2.3818 -2.3818 -2.1950 -2.1950 -2.0082 -2.0082 -1.8334 -1.8334 -1.7596 -1.7596 -1.4411 -1.4411 -1.2735 -1.2735 -1.1318 -1.1318 -0.9843 -0.9843 -0.9330 -0.9330 -0.7887 -0.7887 -0.6860 -0.6860 3.5842 3.5842 3.8211 3.8211 3.8976 3.8976 5.9405 5.9405 6.0983 6.0983 8.8200 8.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6000-0.1155-0.5715 ( 11074 PWs) bands (ev): -56.5164 -56.5164 -35.9655 -35.9655 -33.1756 -33.1756 -32.5411 -32.5411 -32.5046 -32.5046 -20.8980 -20.8980 -20.5282 -20.5282 -20.4871 -20.4871 -20.4301 -20.4301 -20.2917 -20.2917 -20.1570 -20.1570 -16.9917 -16.9917 -16.6765 -16.6765 -16.5701 -16.5701 -3.7468 -3.7468 -3.5851 -3.5851 -3.3125 -3.3125 -2.9037 -2.9037 -2.6566 -2.6566 -2.6306 -2.6306 -2.4191 -2.4191 -2.2735 -2.2735 -2.0731 -2.0731 -1.7751 -1.7751 -1.4799 -1.4799 -1.4012 -1.4012 -1.3375 -1.3375 -1.1213 -1.1213 -1.0717 -1.0717 -0.9981 -0.9981 -0.7596 -0.7596 -0.6604 -0.6604 3.5694 3.5694 3.8071 3.8071 3.8854 3.8854 5.9406 5.9406 6.1396 6.1396 8.6523 8.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6000-0.1155 0.4082 ( 11062 PWs) bands (ev): -56.5164 -56.5164 -35.9655 -35.9655 -33.1756 -33.1756 -32.5411 -32.5411 -32.5047 -32.5047 -20.7708 -20.7708 -20.6547 -20.6547 -20.4298 -20.4298 -20.4076 -20.4076 -20.3653 -20.3653 -20.1844 -20.1844 -16.9842 -16.9842 -16.6715 -16.6715 -16.5556 -16.5556 -3.7914 -3.7914 -3.5969 -3.5969 -3.5408 -3.5408 -2.9261 -2.9261 -2.5507 -2.5507 -2.4121 -2.4121 -2.4072 -2.4072 -2.1575 -2.1575 -1.9716 -1.9716 -1.7718 -1.7718 -1.7212 -1.7212 -1.4487 -1.4487 -1.2774 -1.2774 -1.1708 -1.1708 -1.0197 -1.0197 -0.9341 -0.9341 -0.8484 -0.8484 -0.6445 -0.6445 3.5771 3.5771 3.8145 3.8145 3.9052 3.9052 5.9124 5.9124 6.0293 6.0293 8.9491 8.9491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.7863 ev ! total energy = -483.85028183 Ry Harris-Foulkes estimate = -483.85028184 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -352.88219525 Ry hartree contribution = 199.90206374 Ry xc contribution = -84.06335785 Ry ewald contribution = -246.80679247 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CaTiF6.save init_run : 3.91s CPU 4.34s WALL ( 1 calls) electrons : 178.88s CPU 185.14s WALL ( 1 calls) Called by init_run: wfcinit : 3.43s CPU 3.60s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 155.18s CPU 157.49s WALL ( 14 calls) sum_band : 22.78s CPU 22.93s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.08s WALL ( 15 calls) newd : 0.81s CPU 0.84s WALL ( 15 calls) mix_rho : 0.08s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.60s WALL ( 1131 calls) cegterg : 149.45s CPU 150.53s WALL ( 546 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.01s WALL ( 546 calls) addusdens : 0.59s CPU 0.61s WALL ( 14 calls) Called by *egterg: h_psi : 108.42s CPU 109.13s WALL ( 2120 calls) s_psi : 4.16s CPU 4.08s WALL ( 2120 calls) g_psi : 0.28s CPU 0.27s WALL ( 1535 calls) cdiaghg : 19.68s CPU 19.91s WALL ( 2081 calls) cegterg:over : 6.15s CPU 6.18s WALL ( 1535 calls) cegterg:upda : 5.31s CPU 5.41s WALL ( 1535 calls) cegterg:last : 2.42s CPU 2.44s WALL ( 585 calls) cdiaghg:chol : 1.23s CPU 1.18s WALL ( 2081 calls) cdiaghg:inve : 0.78s CPU 0.76s WALL ( 2081 calls) cdiaghg:para : 1.43s CPU 1.38s WALL ( 4162 calls) Called by h_psi: h_psi:vloc : 98.26s CPU 98.99s WALL ( 2120 calls) h_psi:vnl : 9.64s CPU 9.69s WALL ( 2120 calls) add_vuspsi : 4.68s CPU 4.68s WALL ( 2120 calls) General routines calbec : 6.75s CPU 6.82s WALL ( 2666 calls) fft : 0.10s CPU 0.11s WALL ( 281 calls) fftw : 110.12s CPU 111.01s WALL ( 526452 calls) Parallel routines fft_scatter : 37.01s CPU 37.05s WALL ( 526733 calls) PWSCF : 3m 8.96s CPU 3m19.93s WALL This run was terminated on: 16:41:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=